ChemSpider 2D Image | Cucurbitacin I | C30H42O7

Cucurbitacin I

  • Molecular FormulaC30H42O7
  • Average mass514.650 Da
  • Monoisotopic mass514.293030 Da
  • ChemSpider ID4444698

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4R,9β,16α,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-trien-1,11,22-trion [German] [ACD/IUPAC Name]
(4R,9β,16α,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione [ACD/IUPAC Name]
(4R,9β,16α,23E)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-secocholesta-2,5,23-triène-1,11,22-trione
(4R,9β,16α,23E)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-2,5,23-triène-1,11,22-trione [French] [ACD/IUPAC Name]
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,4E)-2,6-Dihydroxy-6-methyl-3-oxo-4-hepten-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3,11(4H)-dion
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,4E)-2,6-Dihydroxy-6-methyl-3-oxo-4-hepten-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,4E)-2,6-Dihydroxy-6-méthyl-3-oxo-4-heptèn-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentaméthyl-7,8,9,10,12,13,14,15,16,17-décahydro-3H-cyclopenta[a]phénanthrène-3,11(4H)-dione
19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9β,10α,16α,23E)-
Cucurbitacin I
Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (9β,10α,16α,17β)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SHQ47990PH [DBID]
AIDS016363 [DBID]
AIDS-016363 [DBID]
C08800 [DBID]
JSI-124 [DBID]
NSC 112167 [DBID]
NSC 521777 [DBID]
NSC521777 [DBID]
NSC-521777 [DBID]
UNII:SHQ47990PH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3947, CHEBI:3947

    • Bio Activity:

      Cucurbitacin I is a naturally occurring triterpenoid derived from Cucurbitaceae family plants that exhibits a number of potentially useful pharmacological and biological activities.; IC50 value:; Targ et:; In vitro: Exposure of the COLO205 cells to cucurbitacin I significantly decreased cell viability. MedChem Express HY-N1405
      Enzymes Tocris Bioscience 1571
      JAK Kinase Tocris Bioscience 1571
      Kinases Tocris Bioscience 1571
      Others MedChem Express HY-N1405
      Selective inhibitor of STAT3/JAK2 signaling Tocris Bioscience 1571
      Selective inhibitor of STAT3/JAK2 signaling. Inhibits the activation of STAT3 and JAK2 and displays no activity on Src, Akt, ERK and JNK. Suppresses phosphotyrosine levels of STAT3, inhibits STAT3 DNA binding and STAT3-mediated gene expression. Induces apoptosis in cell lines expressing constitutively active tyrosine-phosphorylated STAT3. Tocris Bioscience 1571
      Selective inhibitor of STAT3/JAK2 signaling. Inhibits the activation of STAT3 and JAK2 and displays no activity on Src, Akt, ERK and JNK. Suppresses phosphotyrosine levels of STAT3, inhibits STAT3 DNA binding and STAT3-mediated gene expression. Induces apoptosis in cell lines expressing constitutively active tyrosine-phosphorylated STAT3. Tocris Bioscience 1571

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 698.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.9±6.0 kJ/mol
Flash Point: 390.1±28.0 °C
Index of Refraction: 1.594
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.06
ACD/KOC (pH 5.5): 830.10
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.16
ACD/KOC (pH 7.4): 771.83
Polar Surface Area: 132 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 408.2±5.0 cm3

Click to predict properties on the Chemicalize site


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